(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H16ClN3O4 — CID 40655787

About (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 40655787) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 40655787
• Molecular Formula: C19H16ClN3O4
• Molecular Weight: 385.81 g/mol
• Exact Mass: 385.08
• IUPAC Name: (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21
• InChI: InChI=1S/C19H16ClN3O4/c1-10-7-12(22(24)25)9-15-13-3-2-4-14(13)19(21-18(10)15)11-5-6-16(20)17(8-11)23(26)27/h2-3,5-9,13-14,19,21H,4H2,1H3/t13-,14-,19+/m0/s1
• InChIKey: BHRXMIDXOMOTRP-CKFHNAJUSA-N
• XLogP: 5.29
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.81
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 40655787) is (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21.

What is the InChIKey of (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is BHRXMIDXOMOTRP-CKFHNAJUSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-10-7-12(22(24)25)9-15-13-3-2-4-14(13)19(21-18(10)15)11-5-6-16(20)17(8-11)23(26)27/h2-3,5-9,13-14,19,21H,4H2,1H3/t13-,14-,19+/m0/s1.

What are the key properties of (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 385.81 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,9bS)-4-(4-chloro-3-nitrophenyl)-6-methyl-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 40655787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).